3DW

3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid

Created:2014-07-30
Last modified:  2014-12-17

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count21
2D diagram of 3DW

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Chemical Component Summary

Name3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)n/a
FormulaC22 H21 N5 O2
Molecular Weight387.434
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C(=O)O
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C(=O)O
InChIInChI1.03 InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
InChIKeyInChI1.03 AVGXCPYDUVBUKP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3359893
PubChem 58266559
ChEMBL CHEMBL3359893